4852-0387 Screening compound: 2-isopropyl-3-methyl-1-(4-toluidino)pyrido[1,2-a][1,3]benzimidazol-4-yl cyanide

4852-0387 Screening compound: 2-isopropyl-3-methyl-1-(4-toluidino)pyrido[1,2-a][1,3]benzimidazol-4-yl cyanide
4852-0387 Screening compound: 2-isopropyl-3-methyl-1-(4-toluidino)pyrido[1,2-a][1,3]benzimidazol-4-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4852-0387
2-isopropyl-3-methyl-1-(4-toluidino)pyrido[1,2-a][1,3]benzimidazol-4-yl cyanide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

4852-0387

Molecular Formula

C23H22N4 (C23 H22 N4)

Compound Name

2-isopropyl-3-methyl-1-(4-toluidino)pyrido[1,2-a][1,3]benzimidazol-4-yl cyanide

IUPAC name

11-methyl-13-[(4-methylphenyl)amino]-12-(propan-2-yl)-18-diazatricyclo[7.4.0.0^{27}]trideca-2(7)3581012-hexaene-10-carbonitrile

SMILES

CC(C)c(c(C)c1C#N)c(Nc2ccc(C)cc2)n2c1nc1c2cccc1

InChI

InChI=1S/C23H22N4/c1-14(2)21-16(4)18(13-24)22-26-19-7-5-6-8-20(19)27(22)23(21)25-17-11-9-15(3)10-12-17/h5-12,14,25H,1-4H3

InChI Key

OZSOTZFFUYPZNV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03666890

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

354.45

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.294

Distribution Coefficient, logD

6.294

Water Solubility, LogSw

-5.89

Polar Surface Area

33.692

Acid Dissociation Constant (pKa)

18.63

Base Dissociation Constant (pKb)

4.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.70

4852-0387 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anticancer Library (62698 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

DGK Inhibitors Library (10558 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4852-0387 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4852-0387?
Check Price and Availability of 4852-0387, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4852-0387 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4852-0387
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4852-0387
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 4852-0387 available by request